3-phenoxy-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}azetidine

• ChemBase编号: 817107
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1CC(C1)Oc1ccccc1
• Canonical SMILES: O=C(c1nnc2n1CCCCC2)N1CC(C1)Oc1ccccc1
• InChI: InChI=1S/C17H20N4O2/c22-17(16-19-18-15-9-5-2-6-10-21(15)16)20-11-14(12-20)23-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12H2
• InChIKey: INHLUNRXWZVVJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenoxy-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}azetidine
• IUPAC传统名: 3-phenoxy-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}azetidine
• 别名: 3-[(3-phenoxyazetidin-1-yl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5649648
• LogD (pH = 7.4): 1.5650334
• Log P: 1.5650343
• 摩尔折射率: 87.2661 cm^3
• 极化性: 32.518578 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.42
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3